N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine

C17H23N3S — CID 66087219

IUPACN-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1cc(C(C)C)nc(CSc2cccc(C)c2)n1
InChIInChI=1S/C17H23N3S/c1-5-18-16-10-15(12(2)3)19-17(20-16)11-21-14-8-6-7-13(4)9-14/h6-10,12H,5,11H2,1-4H3,(H,18,19,20)
InChIKeyDFKNMENSIDYXEJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.63
Rot. Bonds6

About N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine

N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 66087219) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID66087219
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCCNc1cc(C(C)C)nc(CSc2cccc(C)c2)n1
InChIInChI=1S/C17H23N3S/c1-5-18-16-10-15(12(2)3)19-17(20-16)11-21-14-8-6-7-13(4)9-14/h6-10,12H,5,11H2,1-4H3,(H,18,19,20)
InChIKeyDFKNMENSIDYXEJ-UHFFFAOYSA-N
XLogP4.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305523
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152
N-ethyl-2-methyl-6-propan-2-ylpyrimidin-4-amine
CID 62191118
2-[(dimethylamino)methyl]-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 79088441
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367
6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66088954
2-[(4-chlorophenyl)methyl]-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 63484706
[6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086445
5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
CID 66306920
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66070463
N-ethyl-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 62191637

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine (CID 66087219) is N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine is CCNc1cc(C(C)C)nc(CSc2cccc(C)c2)n1.
What is the InChIKey of N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is DFKNMENSIDYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-5-18-16-10-15(12(2)3)19-17(20-16)11-21-14-8-6-7-13(4)9-14/h6-10,12H,5,11H2,1-4H3,(H,18,19,20).
What are the key properties of N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine?
N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 301.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 66087219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).